1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine

C20H30N4O4S — CID 19615127

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1C
InChIInChI=1S/C20H30N4O4S/c1-6-24-16(3)20(15(2)21-24)29(25,26)23-11-9-22(10-12-23)14-17-7-8-18(27-4)19(13-17)28-5/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeyYUDUOYYWWKFZCE-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.04
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine

1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 19615127) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
PubChem CID19615127
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1C
InChIInChI=1S/C20H30N4O4S/c1-6-24-16(3)20(15(2)21-24)29(25,26)23-11-9-22(10-12-23)14-17-7-8-18(27-4)19(13-17)28-5/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeyYUDUOYYWWKFZCE-UHFFFAOYSA-N
XLogP2.04
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine (CID 19615127) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine is CCn1nc(C)c(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1C.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is YUDUOYYWWKFZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-6-24-16(3)20(15(2)21-24)29(25,26)23-11-9-22(10-12-23)14-17-7-8-18(27-4)19(13-17)28-5/h7-8,13H,6,9-12,14H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine?
1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 422.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 19615127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).